Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases by Amit Kumar Halder, M. Natália D. S. Cordeiro

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Predicting the Aquatic Toxicity of Pharmaceutical and Personal Care Products: A Multitasking Modeling Approach by Amit Kumar Halder, Tanushree Pradhan, M. Natália D. S. Cordeiro

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In Silico Approach for Antibacterial Discovery: PTML Modeling of Virtual Multi-Strain Inhibitors Against <i>Staphylococcus aureus</i> by Valeria V. Kleandrova, M. Natália D. S. Cordeiro, Alejandro Speck-Planche

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Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field by Iván González-Veloso, Nádia M. Figueiredo, M. Natália D. S. Cordeiro

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Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins by Valeria V. Kleandrova, M. Natália D. S. Cordeiro, Alejandro Speck-Planche

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Perturbation-Theory Machine Learning for Multi-Objective Antibacterial Discovery: Current Status and Future Perspectives by Valeria V. Kleandrova, M. Natália D. S. Cordeiro, Alejandro Speck-Planche

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Influence of Deep Eutectic Solvent Composition on Micelle Properties: A Molecular Dynamics Study by Iuliia V. Voroshylova, Elisabete S. C. Ferreira, M. Natália D. S. Cordeiro

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Perturbation Theory Machine Learning Model for Phenotypic Early Antineoplastic Drug Discovery: Design of Virtual Anti-Lung-Cancer Agents by Valeria V. Kleandrova, M. Natália D. S. Cordeiro, Alejandro Speck-Planche

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New Mechanistic Insights on Carbon Nanotubes’ Nanotoxicity Using Isolated Submitochondrial Particles, Molecular Docking, and Nano-QSTR Approaches by Michael González-Durruthy, Riccardo Concu, Juan M. Ruso, M. Natália D. S. Cordeiro

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Interaction of Coumarin Phytoestrogens with ER_α and ER_β: A Molecular Dynamics Simulation Study by Ting Wang, Yunfei Wang, Xuming Zhuang, Feng Luan, Chunyan Zhao, M. Natália D. S. Cordeiro

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Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures by Amit Kumar Halder, Reza Haghbakhsh, Iuliia V. Voroshylova, Ana Rita C. Duarte, M. Natalia D. S. Cordeiro

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Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach by Patricia Ferreira Schopf, Ivana Zanella, M. Natália D. S. Cordeiro, Juan M. Ruso, Michael González-Durruthy, Mirkos Ortiz Martins

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Targeting Beta-Blocker Drug–Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study by Michael González-Durruthy, Riccardo Concu, Laura F. Osmari Vendrame, Ivana Zanella, Juan M. Ruso, M. Natália D. S. Cordeiro

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Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions by Valeria V. Kleandrova, Feng Luan, Humberto González-Díaz, Juan M. Ruso, André Melo, Alejandro Speck-Planche, M. Natália D.S. Cordeiro

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A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents. by Yunierkis Perez-Castillo, Aminael Sánchez-Rodríguez, Eduardo Tejera, Maykel Cruz-Monteagudo, Fernanda Borges, M Natália D S Cordeiro, Huong Le-Thi-Thu, Hai Pham-The

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